N-(furan-2-ylmethyl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]azepane-2-carboxamide

• ChemBase ID: 845236
• Molecular Formular: C19H31N3O3
• Molecular Mass: 349.46774
• Monoisotopic Mass: 349.23654187
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)C1N(C)CCCCC1
• Canonical SMILES: CN1CCCCCC1C(=O)N(Cc1ccco1)CCN1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c1-20-8-4-2-3-7-18(20)19(23)22(16-17-6-5-13-25-17)10-9-21-11-14-24-15-12-21/h5-6,13,18H,2-4,7-12,14-16H2,1H3
• InChIKey: OUSQIRDSSPUWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]azepane-2-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-methyl-N-[2-(morpholin-4-yl)ethyl]azepane-2-carboxamide
• Synonyms: N-(2-furylmethyl)-1-methyl-N-[2-(4-morpholinyl)ethyl]-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3269871
• LogD (pH = 7.4): 0.7553938
• Log P: 1.4003172
• Molar Refractivity: 98.2737 cm^3
• Polarizability: 38.314213 Å^3
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.98
• LOG S: -2.58
• Polar Surface Area: 49.16 Å^2
• Rotatable Bonds: 6